CALCULATION OF NUCLEAR-MAGNETIC-RESONANCE SHIELDINGS AND MAGNETIC-SUSCEPTIBILITIES USING MULTICONFIGURATION HARTREE-FOCK WAVE-FUNCTIONS ANDLOCAL GAUGE ORIGINS

Authors
VANWULLEN C KUTZELNIGG W
Citation
C. Vanwullen et W. Kutzelnigg, CALCULATION OF NUCLEAR-MAGNETIC-RESONANCE SHIELDINGS AND MAGNETIC-SUSCEPTIBILITIES USING MULTICONFIGURATION HARTREE-FOCK WAVE-FUNCTIONS ANDLOCAL GAUGE ORIGINS, The Journal of chemical physics, 104(6), 1996, pp. 2330-2340
Citations number
29
Categorie Soggetti
Physics, Atomic, Molecular & Chemical
Journal title
The Journal of chemical physics → ACNP
ISSN journal
00219606
Volume
104
Issue
6
Year of publication
1996
Pages
2330 - 2340
Database
ISI
SICI code
0021-9606(1996)104:6<2330:CONSAM>2.0.ZU;2-E
Abstract
A multiconfiguration generalization of the individual gauge for locali zed orbitals (IGLO) method for the calculation of magnetic properties such as susceptibilities and nuclear magnetic resonance chemical shift s is presented in detail. This includes a rederivation of the IGLO met hod by means of a nonlocal gauge transformation. The method is most su ccessfully applied if strong (static) correlation effects have to be t aken into account. (C) 1996 American Institute of Physics.